Quinalphos_CONF15_gas

Title:	Quinalphos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393309
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF15_gas
S	1.359166	1.977116	0.495789
P	1.654473	0.340841	-0.445403
O	0.409350	-0.114211	-1.429136
O	2.805110	0.304712	-1.539004
O	2.012331	-0.969164	0.368634
N	-1.062779	-0.504714	0.276397
N	-3.114594	-0.486782	-1.620467
C	-2.350741	-0.697908	0.652102
C	-3.388084	-0.689841	-0.307550
C	-0.840799	-0.309625	-0.977982
C	3.013445	1.421505	-2.417939
C	1.832599	-1.079193	1.789188
C	-2.663450	-0.911102	2.007124
C	-4.719245	-0.892549	0.103003
C	-1.878611	-0.299165	-1.954493
C	-3.965951	-1.107183	2.381599
C	-5.000642	-1.097920	1.426468
C	4.191009	2.248500	-1.960541
C	3.110189	-0.743645	2.520903
H	3.186771	0.993375	-3.404987
H	2.116290	2.042331	-2.479402
H	1.012981	-0.437532	2.114243
H	1.535680	-2.113489	1.959500
H	-1.859674	-0.910570	2.731000
H	-5.495952	-0.879491	-0.649781
H	-1.642158	-0.132340	-2.999695
H	-4.206937	-1.268213	3.423925
H	5.096394	1.646434	-1.893683
H	4.372537	3.052921	-2.673995
H	3.995596	2.697107	-0.987667
H	2.975918	-0.919557	3.588761
H	3.940056	-1.361677	2.179968
H	3.374646	0.304666	2.385501
H	-6.022276	-1.253686	1.745605

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.910614
P2	O5	1.583298
P2	O4	1.587839
P2	O3	1.650798
O3	C10	1.343354
O4	C11	1.436369
O5	C12	1.436100
N6	C8	1.355479
N6	C10	1.288721
N7	C15	1.293997
N7	C9	1.356385
C8	C9	1.413180
C8	C13	1.406884
C9	C14	1.407705
C10	C15	1.425039
C11	C18	1.509898
C11	H20	1.089771
C11	H21	1.092744
C12	H23	1.089466
C12	C19	1.510045
C12	H22	1.090488
C13	C16	1.369375
C13	H24	1.081690
C14	C17	1.368547
C14	H25	1.081725
C15	H26	1.084522
C16	H27	1.081873
C16	C17	1.408171
C17	H34	1.081595
C18	H28	1.089346
C18	H30	1.088999
C18	H29	1.090441
C19	H32	1.089440
C19	H33	1.089600
C19	H31	1.090548

Total SCF energy

	Value	Units
Total Energy	-1541.23112941	Eh
Nuclear Repulsion	1776.53524016	Eh
Electronic Energy	-3317.76636957	Eh
One Electron Energy	-5645.96818434	Eh
Two Electron Energy	2328.20181477	Eh
Potential Energy	-3077.64182833	Eh
Kinetic Energy	1536.41069893	Eh
Virial Ratio	2.00313746
Dispersion correction	-0.015246037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02120	-10.97135	0.04985
y	1.02991	-1.42484	-0.39492
z	5.68789	-5.49704	0.19085
μ [Debye]			1.12206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23112941	Eh
Final Single Point Energy	-1541.24637544
Nuclear Repulsion	1776.53524016	Eh
Dispersion correction	-0.015246037	Eh

Report data

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